N-[1-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-(4-methylsulfonylphenyl)pyrazol-3-yl]acetamide;hydrochloride

C21H25ClN6O3S — CID 71602637

IUPACN-[1-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-(4-methylsulfonylphenyl)pyrazol-3-yl]acetamide;hydrochloride
SMILESCC(=O)Nc1cc(-c2ccc(S(C)(=O)=O)cc2)n(CCc2ccc(N=C(N)N)cc2)n1.Cl
InChIInChI=1S/C21H24N6O3S.ClH/c1-14(28)24-20-13-19(16-5-9-18(10-6-16)31(2,29)30)27(26-20)12-11-15-3-7-17(8-4-15)25-21(22)23;/h3-10,13H,11-12H2,1-2H3,(H4,22,23,25)(H,24,26,28);1H
InChIKeyOLOPNOSYGBFPHE-UHFFFAOYSA-N
MW476.99 g/mol
LogP2.48
Rot. Bonds7

About N-[1-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-(4-methylsulfonylphenyl)pyrazol-3-yl]acetamide;hydrochloride

N-[1-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-(4-methylsulfonylphenyl)pyrazol-3-yl]acetamide;hydrochloride (PubChem CID 71602637) has the molecular formula C21H25ClN6O3S and a molecular weight of 476.99 g/mol. Its IUPAC name is N-[1-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-(4-methylsulfonylphenyl)pyrazol-3-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-(4-methylsulfonylphenyl)pyrazol-3-yl]acetamide;hydrochloride
PubChem CID71602637
Molecular FormulaC21H25ClN6O3S
Molecular Weight476.99 g/mol
Exact Mass476.14
IUPAC NameN-[1-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-(4-methylsulfonylphenyl)pyrazol-3-yl]acetamide;hydrochloride
SMILESCC(=O)Nc1cc(-c2ccc(S(C)(=O)=O)cc2)n(CCc2ccc(N=C(N)N)cc2)n1.Cl
InChIInChI=1S/C21H24N6O3S.ClH/c1-14(28)24-20-13-19(16-5-9-18(10-6-16)31(2,29)30)27(26-20)12-11-15-3-7-17(8-4-15)25-21(22)23;/h3-10,13H,11-12H2,1-2H3,(H4,22,23,25)(H,24,26,28);1H
InChIKeyOLOPNOSYGBFPHE-UHFFFAOYSA-N
XLogP2.48
TPSA145.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.99
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-(4-methylsulfonylphenyl)pyrazol-3-yl]acetamide;hydrochloride?
The IUPAC name of N-[1-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-(4-methylsulfonylphenyl)pyrazol-3-yl]acetamide;hydrochloride (CID 71602637) is N-[1-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-(4-methylsulfonylphenyl)pyrazol-3-yl]acetamide;hydrochloride.
What is the SMILES notation for N-[1-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-(4-methylsulfonylphenyl)pyrazol-3-yl]acetamide;hydrochloride?
The canonical SMILES for N-[1-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-(4-methylsulfonylphenyl)pyrazol-3-yl]acetamide;hydrochloride is CC(=O)Nc1cc(-c2ccc(S(C)(=O)=O)cc2)n(CCc2ccc(N=C(N)N)cc2)n1.Cl.
What is the InChIKey of N-[1-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-(4-methylsulfonylphenyl)pyrazol-3-yl]acetamide;hydrochloride?
The InChIKey is OLOPNOSYGBFPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3S.ClH/c1-14(28)24-20-13-19(16-5-9-18(10-6-16)31(2,29)30)27(26-20)12-11-15-3-7-17(8-4-15)25-21(22)23;/h3-10,13H,11-12H2,1-2H3,(H4,22,23,25)(H,24,26,28);1H.
What are the key properties of N-[1-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-(4-methylsulfonylphenyl)pyrazol-3-yl]acetamide;hydrochloride?
N-[1-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-(4-methylsulfonylphenyl)pyrazol-3-yl]acetamide;hydrochloride has a molecular weight of 476.99 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-(4-methylsulfonylphenyl)pyrazol-3-yl]acetamide;hydrochloride is sourced from PubChem (CID 71602637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).